Transport Across Membranes
Biological membranes define the interface of a cell or organelle with the world outside. Membranes typically maintain concentration gradients of small molecules for a wide variety of purposes, including maintainence of homeostasis, intra- and inter-cellular signaling, and energy storage. From bacterial toxins to ion pumps, we have studied select examples of the large class of membrane transport protein.
Our group has implemented a flexible method for applying forces in NAMD called Grid-steered molecular dynamics (G-SMD) that allows one to apply an arbitrary grid-defined potential to desired target atoms with arbitrary coupling.